1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone

C21H20FN3O4S — CID 46392933

IUPAC1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(c3noc(-c4cccc(F)c4)n3)CC2)cc1
InChIInChI=1S/C21H20FN3O4S/c1-14(26)15-5-7-19(8-6-15)30(27,28)25-11-9-16(10-12-25)20-23-21(29-24-20)17-3-2-4-18(22)13-17/h2-8,13,16H,9-12H2,1H3
InChIKeyICWNEKMHKGTZQV-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.65
Rot. Bonds5

About 1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 46392933) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID46392933
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(c3noc(-c4cccc(F)c4)n3)CC2)cc1
InChIInChI=1S/C21H20FN3O4S/c1-14(26)15-5-7-19(8-6-15)30(27,28)25-11-9-16(10-12-25)20-23-21(29-24-20)17-3-2-4-18(22)13-17/h2-8,13,16H,9-12H2,1H3
InChIKeyICWNEKMHKGTZQV-UHFFFAOYSA-N
XLogP3.65
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone (CID 46392933) is 1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC(c3noc(-c4cccc(F)c4)n3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is ICWNEKMHKGTZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-14(26)15-5-7-19(8-6-15)30(27,28)25-11-9-16(10-12-25)20-23-21(29-24-20)17-3-2-4-18(22)13-17/h2-8,13,16H,9-12H2,1H3.
What are the key properties of 1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 429.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 46392933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).